Fluoridation, TS using O 6-311_G(d,p) -1566.740543 =23.0 IRC
DOI: 10.14469/hpc/4710 Metadata
Created: 2018-09-16 08:54
Last modified: 2019-02-05 16:48
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| input.gjf | 4KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 5MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 47MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 9KB | application/xml | Optimised geometry |
| wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/4713 | Concerted Nucleophilic Aromatic Substitution Mediated by the PhenoFluor Reagent. |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C33H41FN2O/c1-22(2)27-16-12-17-28(23(3)4)31(27)35-20-21-36(33(35,34)37-26-14-10-9-11-15-26)32-29(24(5)6)18-13-19-30(32)25(7)8/h9-25H,1-8H3 |
| inchikey | VIZPUNGAKVLPDB-UHFFFAOYSA-N |